Information card for entry 1550450

Structure parameters

• Formula: C15 H24 N2 O5
• Calculated formula: C15 H24 N2 O5
• SMILES: O[C@H]([C@H]([NH2+]C)C)c1ccccc1.O=C([O-])[C@H]1NC(=O)CC1.O
• Title of publication: Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients
• Authors of publication: Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 145 - 151
• a: 11.47377 ± 0.00011 Å
• b: 6.14747 ± 0.00005 Å
• c: 11.71348 ± 0.00012 Å
• α: 90°
• β: 111.978 ± 0.0011°
• γ: 90°
• Cell volume: 766.164 ± 0.014 ų
• Cell temperature: 159.99 ± 0.1 K
• Ambient diffraction temperature: 159.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No